Task 38621397

Name p38_2_A16_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND3972_0
Workunit 31572277
Created 20 Apr 2026, 9:19:12 UTC
Sent 20 Apr 2026, 9:19:17 UTC
Report deadline 25 Apr 2026, 9:19:17 UTC
Received 21 Apr 2026, 7:19:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608298
Run time 7 hours 54 min 6 sec
CPU time 7 hours 54 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.09 MB
Peak swap size 9.91 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.10</core_client_version>
<![CDATA[
<stderr_txt>
02:32:03 (1800): wrapper (7.9.26016): starting
02:32:03 (1800): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
02:32:08 (1800): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:32:08 (1800): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\6\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\6\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
10:19:03 (1800): C:/Windows/system32/cmd.exe exited; CPU time 28446.281250
10:19:03 (1800): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 438918495 bytes.
Dumping objects ->
{3835589} normal block at 0x0000025D77D583D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835578} normal block at 0x0000025D77D58A60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x0000025D77D589F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835556} normal block at 0x0000025D77D58980, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000025D77D58910, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835514} normal block at 0x0000025D79B5DFA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x0000025D77D44FF0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835500} normal block at 0x0000025D77D4DD10, 8 bytes long.
 Data: <  2x]   > 00 00 32 78 5D 02 00 00 
{3834716} normal block at 0x0000025D77D449B0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000025D77D4E080, 8 bytes long.
 Data: <0&#235;&#158;y]   > 30 EB 9E 79 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025D77D44EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025D77D45E70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000025D77D59E70, 16 bytes long.
 Data: < &#164;&#213;w]           > 88 A4 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025D77D59DD0, 16 bytes long.
 Data: <`&#164;&#213;w]           > 60 A4 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025D77D533E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000025D77D59D80, 16 bytes long.
 Data: <8&#164;&#213;w]           > 38 A4 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025D77D59600, 16 bytes long.
 Data: < &#164;&#213;w]           > 10 A4 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025D77D593D0, 16 bytes long.
 Data: <&#232;&#163;&#213;w]           > E8 A3 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025D77D59470, 16 bytes long.
 Data: <&#192;&#163;&#213;w]           > C0 A3 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025D77D586E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000025D77D59790, 16 bytes long.
 Data: <&#184;;&#212;w]           > B8 3B D4 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025D77D53860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000025D77D591A0, 16 bytes long.
 Data: <&#144;;&#212;w]           > 90 3B D4 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025D77D59D30, 16 bytes long.
 Data: <h;&#212;w]           > 68 3B D4 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025D77D5A0F0, 16 bytes long.
 Data: <@;&#212;w]           > 40 3B D4 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025D77D59380, 16 bytes long.
 Data: < ;&#212;w]           > 18 3B D4 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025D77D59BA0, 16 bytes long.
 Data: <&#240;:&#212;w]           > F0 3A D4 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025D77D59C90, 16 bytes long.
 Data: <&#200;:&#212;w]           > C8 3A D4 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025D77D537A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000025D77D59CE0, 16 bytes long.
 Data: <&#160;:&#212;w]           > A0 3A D4 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025D77D43AA0, 320 bytes long.
 Data: <&#224;&#156;&#213;w]   &#160;7&#213;w]   > E0 9C D5 77 5D 02 00 00 A0 37 D5 77 5D 02 00 00 
{275} normal block at 0x0000025D77D59880, 16 bytes long.
 Data: <&#160;&#163;&#213;w]           > A0 A3 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025D77D597E0, 16 bytes long.
 Data: <x&#163;&#213;w]           > 78 A3 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025D77D53A40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000025D77D59BF0, 16 bytes long.
 Data: <P&#163;&#213;w]           > 50 A3 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025D77D52C00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000025D77D59B50, 16 bytes long.
 Data: < &#162;&#213;w]           > 98 A2 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025D77D59A10, 16 bytes long.
 Data: <p&#162;&#213;w]           > 70 A2 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025D77D5A0A0, 16 bytes long.
 Data: <H&#162;&#213;w]           > 48 A2 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025D77D59AB0, 16 bytes long.
 Data: < &#162;&#213;w]           > 20 A2 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025D77D59560, 16 bytes long.
 Data: <&#248;&#161;&#213;w]           > F8 A1 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025D77D594C0, 16 bytes long.
 Data: <&#208;&#161;&#213;w]           > D0 A1 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025D77D59E20, 16 bytes long.
 Data: <p&#134;&#213;w]           > 70 86 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025D77D58670, 40 bytes long.
 Data: < &#158;&#213;w]   &#160;&#223;&#181;y]   > 20 9E D5 77 5D 02 00 00 A0 DF B5 79 5D 02 00 00 
{261} normal block at 0x0000025D77D591F0, 16 bytes long.
 Data: <&#176;&#161;&#213;w]           > B0 A1 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025D77D5A050, 16 bytes long.
 Data: < &#161;&#213;w]           > 88 A1 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025D77D53500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000025D77D59FB0, 16 bytes long.
 Data: <`&#161;&#213;w]           > 60 A1 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025D77D5A160, 992 bytes long.
 Data: <&#176;&#159;&#213;w]    5&#213;w]   > B0 9F D5 77 5D 02 00 00 00 35 D5 77 5D 02 00 00 
{93} normal block at 0x0000025D77D53B00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000025D77D4DAE0, 16 bytes long.
 Data: <&#192;H&#213;w]           > C0 48 D5 77 5D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025D77D548C0, 40 bytes long.
 Data: <&#224;&#218;&#212;w]    ;&#213;w]   > E0 DA D4 77 5D 02 00 00 00 3B D5 77 5D 02 00 00 
{70} normal block at 0x0000025D77D4E300, 16 bytes long.
 Data: <&#128;&#234; i&#247;           > 80 EA 00 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025D77D4E260, 16 bytes long.
 Data: <@&#233; i&#247;           > 40 E9 00 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025D77D4E490, 16 bytes long.
 Data: <&#248;W&#253;h&#247;           > F8 57 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025D77D4E5D0, 16 bytes long.
 Data: <&#216;W&#253;h&#247;           > D8 57 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025D77D4DF90, 16 bytes long.
 Data: <P &#253;h&#247;           > 50 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025D77D4E800, 16 bytes long.
 Data: <0 &#253;h&#247;           > 30 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025D77D4DEF0, 16 bytes long.
 Data: <&#224; &#253;h&#247;           > E0 02 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025D77D4DC70, 16 bytes long.
 Data: <  &#253;h&#247;           > 10 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025D77D4E210, 16 bytes long.
 Data: <p &#253;h&#247;           > 70 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025D77D4E1C0, 16 bytes long.
 Data: < &#192;&#251;h&#247;           > 18 C0 FB 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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